The mechanism of thiophene oxidation on metal-free two-dimensional hexagonal boron nitride

文献情報

出版日 2019-09-18

DOI 10.1039/C9CP03758F

インパクトファクター 3.676

著者

Naixia Lv, Linghao Sun, Linlin Chen, Yujun Li, Jinrui Zhang, Peiwen Wu, Hongping Li, Wenshuai Zhu, Huaming Li

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要旨

Hexagonal boron nitride (h-BN) as an outstanding catalyst has been applied in oxidative desulfurization (ODS). In order to increase its catalytic performance, deep insight into the catalytic mechanism is urgent. In this work, DFT calculations were carried out to explore thiophene oxidation on the h-BN surface sites, involving the perfect and zigzag B, zigzag N, and armchair edge sites, and B- or N-monovacancy site. The calculated results show that O2 is easily activated on defect sites such as the edge sites and N-vacancy sites. For the thiophene oxidation mechanism, our results show that the zigzag N edge site is the most favorable active site, followed by the armchair and zigzag B edge sites. For the vacancy sites, although they are active for O2 dissociation, the dissociated O is trapped in the vacancy site, and they are not active for eventual sulfone formation.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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